5,6-Diphenylpyrazin-2-ol

Introduction

CAS No. :	18591-57-6	MDL No. :	MFCD00234902
Formula :	C16H12N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LTWBZUZTTUVPIM-UHFFFAOYSA-N
M.W :	248.28	Pubchem ID :	619180
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	74.93
TPSA :	46.01 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.5
Log Po/w (XLOGP3) :	3.07
Log Po/w (WLOGP) :	3.52
Log Po/w (MLOGP) :	2.09
Log Po/w (SILICOS-IT) :	3.51
Consensus Log Po/w :	2.94

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.88
Solubility :	0.0325 mg/ml ; 0.000131 mol/l
Class :	Soluble
Log S (Ali) :	-3.7
Solubility :	0.0492 mg/ml ; 0.000198 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.12
Solubility :	0.00019 mg/ml ; 0.000000764 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.67

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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